5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(2S)-4-hydroxybutan-2-yl]-1H-pyrazole-3-carboxamide

C16H20ClN3O4 — CID 95394193

About 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(2S)-4-hydroxybutan-2-yl]-1H-pyrazole-3-carboxamide

5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(2S)-4-hydroxybutan-2-yl]-1H-pyrazole-3-carboxamide (PubChem CID 95394193) has the molecular formula C16H20ClN3O4 and a molecular weight of 353.81 g/mol. Its IUPAC name is 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(2S)-4-hydroxybutan-2-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(2S)-4-hydroxybutan-2-yl]-1H-pyrazole-3-carboxamide
• PubChem CID: 95394193
• Molecular Formula: C16H20ClN3O4
• Molecular Weight: 353.81 g/mol
• Exact Mass: 353.11
• IUPAC Name: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(2S)-4-hydroxybutan-2-yl]-1H-pyrazole-3-carboxamide
• SMILES: COc1ccc(OCc2cc(C(=O)N[C@@H](C)CCO)n[nH]2)c(Cl)c1
• InChI: InChI=1S/C16H20ClN3O4/c1-10(5-6-21)18-16(22)14-7-11(19-20-14)9-24-15-4-3-12(23-2)8-13(15)17/h3-4,7-8,10,21H,5-6,9H2,1-2H3,(H,18,22)(H,19,20)/t10-/m0/s1
• InChIKey: VTVFSBSHEDPDEW-JTQLQIEISA-N
• XLogP: 2.15
• TPSA: 96.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.81
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(2S)-4-hydroxybutan-2-yl]-1H-pyrazole-3-carboxamide?

The IUPAC name of 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(2S)-4-hydroxybutan-2-yl]-1H-pyrazole-3-carboxamide (CID 95394193) is 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(2S)-4-hydroxybutan-2-yl]-1H-pyrazole-3-carboxamide.

What is the SMILES notation for 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(2S)-4-hydroxybutan-2-yl]-1H-pyrazole-3-carboxamide?

The canonical SMILES for 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(2S)-4-hydroxybutan-2-yl]-1H-pyrazole-3-carboxamide is COc1ccc(OCc2cc(C(=O)N[C@@H](C)CCO)n[nH]2)c(Cl)c1.

What is the InChIKey of 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(2S)-4-hydroxybutan-2-yl]-1H-pyrazole-3-carboxamide?

The InChIKey is VTVFSBSHEDPDEW-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20ClN3O4/c1-10(5-6-21)18-16(22)14-7-11(19-20-14)9-24-15-4-3-12(23-2)8-13(15)17/h3-4,7-8,10,21H,5-6,9H2,1-2H3,(H,18,22)(H,19,20)/t10-/m0/s1.

What are the key properties of 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(2S)-4-hydroxybutan-2-yl]-1H-pyrazole-3-carboxamide?

5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(2S)-4-hydroxybutan-2-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 353.81 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(2S)-4-hydroxybutan-2-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 95394193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).